Delphinidin 3-rutinoside
PubChem CID: 5492231
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| Compound Synonyms | Tulipanin, delphinidin 3-rutinoside, Delphinidin-3-rutinoside, 3-O-RUTINOSYLDELPHINIDIN, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium, (2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol, 5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-ylium, 1-BENZOPYRYLIUM, 3-((6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, CHLORIDE (1:1), 3',4',5,5',7-PENTAHYDROXY-3-((6-O-ALPHA-L-RHAMNOSYL-BETA-D-GLUCOSYL)OXY)FLAVYLIUM CHLORIDE, CHEBI:80441, Delphinidin 3-rhamnosyl-glucoside, Q7852090, 1-BENZOPYRYLIUM, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, CHLORIDE (1:1), 3',4',5,5',7-PENTAHYDROXY-3-((6-O-.ALPHA.-L-RHAMNOSYL-.BETA.-D-GLUCOSYL)OXY)FLAVYLIUM CHLORIDE, 5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenylium, Delphinidin 3-O-Rutinoside, 1-Benzopyrylium, 3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, 3-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium, Delphinidin 3-O |
|---|---|
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Description | Tulipanin is an anthocyanin. It is the 3-rutinoside of delphinidin. It can be found in Alstroemeria subspecies, Berberis subspecies, Cissus sicyoides, Hymenocallis subspecies, Manihot utilissima, Meliosma tenuis, Musa acuminata, Ophiopogon japonicus, Petunia exserta, Petunia reitzii, blackcurrant (Ribes nigrum), Schismatoglottis concinna, Secale cereale, Slanum betacea, Thaumatococcus daniellii, Tulipa subspecies |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H31O16+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLKUTZNSKRWCCA-LTSKFBHWSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.286 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.156 |
| Synonyms | Delphinidin 3-O-rutinoside, Delphinidin 3-rhamnosyl-glucoside, Delphinidin 3-rutinoside, Tulipanin |
| Compound Name | Delphinidin 3-rutinoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.1105286372093055 |
| Inchi | InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all - 22. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all